1-[(3R)-3-[6-[(1S,6R)-bicyclo[4.1.0]heptane-7-carbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]ethanone

C22H30N4O2 — CID 92549077

About 1-[(3R)-3-[6-[(1S,6R)-bicyclo[4.1.0]heptane-7-carbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]ethanone

1-[(3R)-3-[6-[(1S,6R)-bicyclo[4.1.0]heptane-7-carbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]ethanone (PubChem CID 92549077) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 1-[(3R)-3-[6-[(1S,6R)-bicyclo[4.1.0]heptane-7-carbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(3R)-3-[6-[(1S,6R)-bicyclo[4.1.0]heptane-7-carbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]ethanone
• PubChem CID: 92549077
• Molecular Formula: C22H30N4O2
• Molecular Weight: 382.51 g/mol
• Exact Mass: 382.24
• IUPAC Name: 1-[(3R)-3-[6-[(1S,6R)-bicyclo[4.1.0]heptane-7-carbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]ethanone
• SMILES: CC(=O)N1CCC[C@@H](c2ncc3c(n2)CCN(C(=O)C2[C@H]4CCCC[C@@H]24)C3)C1
• InChI: InChI=1S/C22H30N4O2/c1-14(27)25-9-4-5-15(12-25)21-23-11-16-13-26(10-8-19(16)24-21)22(28)20-17-6-2-3-7-18(17)20/h11,15,17-18,20H,2-10,12-13H2,1H3/t15-,17-,18+,20?/m1/s1
• InChIKey: NEWOKEPTECYZQZ-RYVRDWITSA-N
• XLogP: 2.52
• TPSA: 66.40 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.51
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[6-[(1S,6R)-bicyclo[4.1.0]heptane-7-carbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]ethanone?

The IUPAC name of 1-[(3R)-3-[6-[(1S,6R)-bicyclo[4.1.0]heptane-7-carbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]ethanone (CID 92549077) is 1-[(3R)-3-[6-[(1S,6R)-bicyclo[4.1.0]heptane-7-carbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]ethanone.

What is the SMILES notation for 1-[(3R)-3-[6-[(1S,6R)-bicyclo[4.1.0]heptane-7-carbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]ethanone?

The canonical SMILES for 1-[(3R)-3-[6-[(1S,6R)-bicyclo[4.1.0]heptane-7-carbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC[C@@H](c2ncc3c(n2)CCN(C(=O)C2[C@H]4CCCC[C@@H]24)C3)C1.

What is the InChIKey of 1-[(3R)-3-[6-[(1S,6R)-bicyclo[4.1.0]heptane-7-carbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]ethanone?

The InChIKey is NEWOKEPTECYZQZ-RYVRDWITSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-14(27)25-9-4-5-15(12-25)21-23-11-16-13-26(10-8-19(16)24-21)22(28)20-17-6-2-3-7-18(17)20/h11,15,17-18,20H,2-10,12-13H2,1H3/t15-,17-,18+,20?/m1/s1.

What are the key properties of 1-[(3R)-3-[6-[(1S,6R)-bicyclo[4.1.0]heptane-7-carbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]ethanone?

1-[(3R)-3-[6-[(1S,6R)-bicyclo[4.1.0]heptane-7-carbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]ethanone has a molecular weight of 382.51 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[6-[(1S,6R)-bicyclo[4.1.0]heptane-7-carbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 92549077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).